3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid

C11H9F2NO4 — CID 57121770

IUPAC3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1C=C(c2ccc(OC(F)F)cc2)NO1
InChIInChI=1S/C11H9F2NO4/c12-11(13)17-7-3-1-6(2-4-7)8-5-9(10(15)16)18-14-8/h1-5,9,11,14H,(H,15,16)
InChIKeyVUIUOQNVMQEPMW-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.62
Rot. Bonds4

About 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid

3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 57121770) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID57121770
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1C=C(c2ccc(OC(F)F)cc2)NO1
InChIInChI=1S/C11H9F2NO4/c12-11(13)17-7-3-1-6(2-4-7)8-5-9(10(15)16)18-14-8/h1-5,9,11,14H,(H,15,16)
InChIKeyVUIUOQNVMQEPMW-UHFFFAOYSA-N
XLogP1.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 57121770) is 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1C=C(c2ccc(OC(F)F)cc2)NO1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is VUIUOQNVMQEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c12-11(13)17-7-3-1-6(2-4-7)8-5-9(10(15)16)18-14-8/h1-5,9,11,14H,(H,15,16).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 257.19 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 57121770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).